(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one

C27H27NO2 — CID 159911654

IUPAC(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
SMILESC[C@]12CC=C3C=C4CCC(=O)C[C@]45CCC3(O5)[C@@H]1CC=C2c1ccc2c(c1)C=NC2
InChIInChI=1S/C27H27NO2/c1-25-9-8-21-13-20-4-5-22(29)14-26(20)10-11-27(21,30-26)24(25)7-6-23(25)17-2-3-18-15-28-16-19(18)12-17/h2-3,6,8,12-13,16,24H,4-5,7,9-11,14-15H2,1H3/t24-,25-,26-,27?/m1/s1
InChIKeyWWTGURICVDEPFI-YGENNMJRSA-N
MW397.52 g/mol
LogP5.34
Rot. Bonds1

About (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one

(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one (PubChem CID 159911654) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one.

Molecular Properties

Compound Name(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
PubChem CID159911654
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
SMILESC[C@]12CC=C3C=C4CCC(=O)C[C@]45CCC3(O5)[C@@H]1CC=C2c1ccc2c(c1)C=NC2
InChIInChI=1S/C27H27NO2/c1-25-9-8-21-13-20-4-5-22(29)14-26(20)10-11-27(21,30-26)24(25)7-6-23(25)17-2-3-18-15-28-16-19(18)12-17/h2-3,6,8,12-13,16,24H,4-5,7,9-11,14-15H2,1H3/t24-,25-,26-,27?/m1/s1
InChIKeyWWTGURICVDEPFI-YGENNMJRSA-N
XLogP5.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one with MolForge

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Related Compounds

5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole
CID 159193903
(1S,2R,6S)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
CID 126540835
5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one
CID 123767964
(2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 162104044
N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 123895347
(1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 118202383
(2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 134506356
(2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 118202921
(1S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 139294474
(2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140929747
5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 123976944
(1S,6S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140940988

Frequently Asked Questions

What is the IUPAC name of (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
The IUPAC name of (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one (CID 159911654) is (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one.
What is the SMILES notation for (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
The canonical SMILES for (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one is C[C@]12CC=C3C=C4CCC(=O)C[C@]45CCC3(O5)[C@@H]1CC=C2c1ccc2c(c1)C=NC2.
What is the InChIKey of (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
The InChIKey is WWTGURICVDEPFI-YGENNMJRSA-N. The full InChI is InChI=1S/C27H27NO2/c1-25-9-8-21-13-20-4-5-22(29)14-26(20)10-11-27(21,30-26)24(25)7-6-23(25)17-2-3-18-15-28-16-19(18)12-17/h2-3,6,8,12-13,16,24H,4-5,7,9-11,14-15H2,1H3/t24-,25-,26-,27?/m1/s1.
What are the key properties of (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one?
(2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one has a molecular weight of 397.52 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,16R)-5-(1H-isoindol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-one is sourced from PubChem (CID 159911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).